GENERAL INFO

Title: 000271727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15O4P
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -917.078073367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2006 5.0866 -0.9059 5.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3898 -87.0043 -82.9093 5.3713 -1.0636 1.4019

JOB |

Energies

Energy Value Units
SCF Done: -917.078085346 Eh
Zero-point correction 0.219320 Eh
Thermal correction to Energy 0.233091 Eh
Thermal correction to Enthalpy 0.234035 Eh
Thermal correction to Gibbs Free Energy 0.179469 Eh
Sum of electronic and zero-point Energies -916.858766 Eh
Sum of electronic and thermal Energies -916.844995 Eh
Sum of electronic and thermal Enthalpies -916.844050 Eh
Sum of electronic and thermal Free Energies -916.898617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3332 -4.9519 1.2542 5.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2541 -87.3005 -83.0683 5.3390 -2.0209 1.6396

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